Electronic properties and optical behaviors of bulk and monolayer ZrS2: A theoretical investigation

• Published in: Superlattices and microstructures Vol. 125; pp. 205 - 213
• Main Authors: Vu, Tuan V., Lavrentyev, A.A., Thuan, Doan V., Nguyen, Chuong V., Khyzhun, O.Y., Gabrelian, B.V., Tran, Khanh C., Luong, Hai L., Tung, Pham D., Pham, Khang D., Dang, Phuc Toan, Vo, Dat D.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.01.2019
• Subjects: Band structure; First-principles; Monolayer ZrS2; Optical properties; Strain; Band structure; Optical properties; Monolayer ZrS2; First-principles; Strain

In this paper, we study the difference in electronic and optical properties of bulk and monolayer zirconium sulfide by applying the APW + lo method in the framework of density functional theory. All calculation is performed at the energy level of visual light and higher ranging from 0 eV to 15 eV. O...